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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:19 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252325

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flubendiamide

Description

flubendiamide belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. flubendiamide is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Flubendiamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flubendiamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1572004191603152D          

 38 39  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 33 20  1  4  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  2  0  0  0  0
M  END

HMDB0252325
     RDKit          3D
Flubendiamide
 60 61  0  0  0  0  0  0  0  0999 V2000
    2.9799   -1.8505   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.5782   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.4692    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.6871    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.8288    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0158    3.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.4258    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -1.5380    2.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.6305    1.2044 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300   -0.2281    3.3515 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    1.9792    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    2.0609    2.8810 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.9033    0.6711 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    3.1609    2.1612 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.7438    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.6072    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4758   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.2875   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.2508   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.4887   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    1.0560   -2.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.5370   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    1.3672   -5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    0.7084   -4.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.2262   -3.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -0.7478   -3.2376 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.3852   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.0862   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.1493   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.6672   -0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.2444    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -1.2926    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.6620   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -0.3643    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.8644    2.1170 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7090   -0.9802    3.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -2.1388    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.1924    2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.7153   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.3598   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -2.5481   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -1.3270    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.6785    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    2.4639    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.7263   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.0570   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    1.7557   -6.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.5634   -5.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.9967    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -2.0113    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.2591    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -1.6965    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -3.0181   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -3.3660    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -2.7099   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.6437    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -0.1443   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -0.4982    4.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.3986    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -2.0092    3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 17  2  1  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  1  0
M  END

  Mrv1572004191603152D          

 38 39  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 33 20  1  4  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252325

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

> <INCHI_KEY>
ZGNITFSDLCMLGI-UHFFFAOYSA-N

> <FORMULA>
C23H22F7IN2O4S

> <MOLECULAR_WEIGHT>
682.39

> <EXACT_MASS>
682.02332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40211993011352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.795731464666666

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.829653470857842

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.322287422414706

> <JCHEM_PKA_STRONGEST_BASIC>
2.370888611202196

> <JCHEM_POLAR_SURFACE_AREA>
95.82999999999998

> <JCHEM_REFRACTIVITY>
137.20020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252325
     RDKit          3D
Flubendiamide
 60 61  0  0  0  0  0  0  0  0999 V2000
    2.9799   -1.8505   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.5782   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.4692    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.6871    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.8288    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0158    3.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.4258    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -1.5380    2.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.6305    1.2044 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300   -0.2281    3.3515 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    1.9792    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    2.0609    2.8810 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.9033    0.6711 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    3.1609    2.1612 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.7438    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.6072    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4758   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.2875   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.2508   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.4887   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    1.0560   -2.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.5370   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    1.3672   -5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    0.7084   -4.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.2262   -3.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -0.7478   -3.2376 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.3852   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.0862   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.1493   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.6672   -0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.2444    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -1.2926    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.6620   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -0.3643    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.8644    2.1170 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7090   -0.9802    3.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -2.1388    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.1924    2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.7153   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.3598   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -2.5481   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -1.3270    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.6785    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    2.4639    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.7263   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.0570   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    1.7557   -6.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.5634   -5.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.9967    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -2.0113    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.2591    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -1.6965    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -3.0181   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -3.3660    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -2.7099   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.6437    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -0.1443   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -0.4982    4.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.3986    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -2.0092    3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 17  2  1  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.208   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.128   8.470   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       6.668  10.010   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       9.748   8.470   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       8.208   6.930   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       8.208  10.010   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       3.588   8.470   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       5.128   6.930   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       5.128  10.010   0.000  0.00  0.00           F+0
HETATM   31  I   UNK     0       5.335  -3.080   0.000  0.00  0.00           I+0
HETATM   32  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.127   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.207   4.620   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   38                                                            
CONECT    5    6    7                                                       
CONECT    6    5   14                                                       
CONECT    7    5   15                                                       
CONECT    8    9   13                                                       
CONECT    9    8   16                                                       
CONECT   10   12   13                                                       
CONECT   11   20   38                                                       
CONECT   12    1   10   16                                                  
CONECT   13    8   10   21                                                  
CONECT   14    6   17   18                                                  
CONECT   15    7   17   31                                                  
CONECT   16    9   12   32                                                  
CONECT   17   14   15   19                                                  
CONECT   18   14   32   34                                                  
CONECT   19   17   33   35                                                  
CONECT   20    2    3   11   33                                             
CONECT   21   13   22   23   24                                             
CONECT   22   21   25   26   27                                             
CONECT   23   21   28   29   30                                             
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   23                                                            
CONECT   30   23                                                            
CONECT   31   15                                                            
CONECT   32   16   18                                                       
CONECT   33   19   20                                                       
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   38                                                            
CONECT   37   38                                                            
CONECT   38    4   11   36   37                                             
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0252325
HETATM    1  C1  UNL     1       2.980  -1.850  -1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.133  -0.578  -0.292  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.178  -0.469   0.626  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.374   0.687   1.349  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.496   0.829   2.315  1.00  0.00           C  
HETATM    6  F1  UNL     1       5.012   1.016   3.623  1.00  0.00           F  
HETATM    7  C6  UNL     1       6.333  -0.426   2.385  1.00  0.00           C  
HETATM    8  F2  UNL     1       5.638  -1.538   2.796  1.00  0.00           F  
HETATM    9  F3  UNL     1       7.037  -0.631   1.204  1.00  0.00           F  
HETATM   10  F4  UNL     1       7.330  -0.228   3.352  1.00  0.00           F  
HETATM   11  C7  UNL     1       6.424   1.979   1.968  1.00  0.00           C  
HETATM   12  F5  UNL     1       7.464   2.061   2.881  1.00  0.00           F  
HETATM   13  F6  UNL     1       6.807   1.903   0.671  1.00  0.00           F  
HETATM   14  F7  UNL     1       5.695   3.161   2.161  1.00  0.00           F  
HETATM   15  C8  UNL     1       3.501   1.744   1.140  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.469   1.607   0.217  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.244   0.476  -0.521  1.00  0.00           C  
HETATM   18  N1  UNL     1       1.195   0.288  -1.446  1.00  0.00           N  
HETATM   19  C11 UNL     1       0.386   1.251  -2.019  1.00  0.00           C  
HETATM   20  O1  UNL     1       0.587   2.489  -1.719  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.695   1.056  -2.955  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.526   1.537  -4.267  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.476   1.367  -5.237  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.625   0.708  -4.917  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.804   0.226  -3.612  1.00  0.00           C  
HETATM   26  I1  UNL     1      -4.616  -0.748  -3.238  1.00  0.00           I  
HETATM   27  C17 UNL     1      -1.869   0.385  -2.630  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.103  -0.086  -1.250  1.00  0.00           C  
HETATM   29  O2  UNL     1      -1.131   0.149  -0.319  1.00  0.00           O  
HETATM   30  N2  UNL     1      -3.154  -0.667  -0.987  1.00  0.00           N  
HETATM   31  C19 UNL     1      -3.713  -1.244   0.199  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.641  -1.293   1.262  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.130  -2.662  -0.082  1.00  0.00           C  
HETATM   34  C22 UNL     1      -4.840  -0.364   0.682  1.00  0.00           C  
HETATM   35  S1  UNL     1      -5.682  -0.864   2.117  1.00  0.00           S  
HETATM   36  C23 UNL     1      -4.709  -0.980   3.570  1.00  0.00           C  
HETATM   37  O3  UNL     1      -6.462  -2.139   1.916  1.00  0.00           O  
HETATM   38  O4  UNL     1      -6.755   0.192   2.380  1.00  0.00           O  
HETATM   39  H1  UNL     1       2.822  -1.715  -2.117  1.00  0.00           H  
HETATM   40  H2  UNL     1       2.086  -2.360  -0.629  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.834  -2.548  -0.796  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.847  -1.327   0.754  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.583   2.679   1.675  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.815   2.464   0.107  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.010  -0.726  -1.732  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.394   2.057  -4.499  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.314   1.756  -6.247  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.389   0.563  -5.640  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.964   0.997   0.198  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.892  -2.011   2.069  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.412  -0.259   1.636  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.659  -1.697   0.861  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.508  -3.018  -0.931  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.905  -3.366   0.749  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.180  -2.710  -0.401  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.371   0.644   0.906  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.568  -0.144  -0.131  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.279  -0.498   4.424  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.781  -0.399   3.518  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.524  -2.009   3.934  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   17
CONECT    3    4   42
CONECT    4    5   15   15
CONECT    5    6    7   11
CONECT    7    8    9   10
CONECT   11   12   13   14
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19   45
CONECT   19   20   20   21
CONECT   21   22   22   27
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   27   27
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   49
CONECT   30   31
CONECT   31   32   33   34
CONECT   32   50   51   52
CONECT   33   53   54   55
CONECT   34   35   56   57
CONECT   35   36   37   37   38
CONECT   35   38
CONECT   36   58   59   60
END

HMDB0252325
     RDKit          3D
Flubendiamide
 60 61  0  0  0  0  0  0  0  0999 V2000
    2.9799   -1.8505   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.5782   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.4692    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.6871    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.8288    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0158    3.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.4258    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -1.5380    2.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.6305    1.2044 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300   -0.2281    3.3515 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    1.9792    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    2.0609    2.8810 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.9033    0.6711 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    3.1609    2.1612 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.7438    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.6072    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4758   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.2875   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.2508   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.4887   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    1.0560   -2.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.5370   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    1.3672   -5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    0.7084   -4.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.2262   -3.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -0.7478   -3.2376 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.3852   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.0862   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.1493   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.6672   -0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.2444    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -1.2926    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -2.6620   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -0.3643    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -0.8644    2.1170 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7090   -0.9802    3.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -2.1388    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.1924    2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.7153   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.3598   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -2.5481   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -1.3270    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.6785    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    2.4639    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.7263   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.0570   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    1.7557   -6.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.5634   -5.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.9967    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -2.0113    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.2591    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -1.6965    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -3.0181   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -3.3660    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -2.7099   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.6437    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -0.1443   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -0.4982    4.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.3986    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -2.0092    3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 17  2  1  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 36 58  1  0
 36 59  1  0
 36 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N(2)-[1,1-Dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide	ChEBI
N(2)-[1,1-Dimethyl-2-(methylsulphonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide	Generator
1-N-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulphonylpropan-2-yl)benzene-1,2-dicarboxamide	Generator
Flubendiamide	MeSH
3-iodo-N-(2-Methanesulfonyl-1,1-dmethylethyl)-n'-(2-methyl-4-(1,2,2,2-tetrafluoro-1-trifluoromethylethyl)phenyl)phthalamide	MeSH

Chemical Formula

C₂₃H₂₂F₇IN₂O₄S

Average Molecular Weight

682.39

Monoisotopic Molecular Weight

682.02332

IUPAC Name

2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1-carboximidic acid

Traditional Name

2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

InChI Key

ZGNITFSDLCMLGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Toluene
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Sulfonyl
Sulfone
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoiodide
Organofluoride
Organohalogen compound
Organosulfur compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine insecticide (CHEBI:38798 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.71	ALOGPS
logP	5.8	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	6.32	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.2 m³·mol⁻¹	ChemAxon
Polarizability	52.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.895	30932474
DeepCCS	[M-H]-	223.499	30932474
DeepCCS	[M-2H]-	256.702	30932474
DeepCCS	[M+Na]+	231.807	30932474
AllCCS	[M+H]+	225.5	32859911
AllCCS	[M+H-H2O]+	224.6	32859911
AllCCS	[M+NH4]+	226.3	32859911
AllCCS	[M+Na]+	226.5	32859911
AllCCS	[M-H]-	217.8	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flubendiamide	CC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F	3764.8	Standard polar	33892256
Flubendiamide	CC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F	2992.7	Standard non polar	33892256
Flubendiamide	CC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F	3513.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flubendiamide,2TMS,isomer #1	CC1=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC=C1N(C(=O)C1=CC=CC(I)=C1C(=NC(C)(C)CS(C)(=O)=O)O[Si](C)(C)C)[Si](C)(C)C	3087.3	Semi standard non polar	33892256
Flubendiamide,2TMS,isomer #1	CC1=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC=C1N(C(=O)C1=CC=CC(I)=C1C(=NC(C)(C)CS(C)(=O)=O)O[Si](C)(C)C)[Si](C)(C)C	3779.5	Standard non polar	33892256
Flubendiamide,2TMS,isomer #1	CC1=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC=C1N(C(=O)C1=CC=CC(I)=C1C(=NC(C)(C)CS(C)(=O)=O)O[Si](C)(C)C)[Si](C)(C)C	3202.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flubendiamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flubendiamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flubendiamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flubendiamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 75V, Positive-QTOF	splash10-004l-1900000000-36476f299db3383aa226	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 90V, Negative-QTOF	splash10-00b9-2900000000-8aba1f27e62f3e3a349b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 75V, Negative-QTOF	splash10-004l-1900000000-23cae6d0d061cc82b171	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 15V, Negative-QTOF	splash10-0udi-0090000000-43e79c4d6cd5ce6a2d28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 30V, Negative-QTOF	splash10-0udi-0090000000-4e5345ca8985c65ae89c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 60V, Negative-QTOF	splash10-002f-0920000000-6de5f80d8083d1e6fb3e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 45V, Negative-QTOF	splash10-0w29-0290000000-cfed0b51b0b8a04273d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flubendiamide 45V, Positive-QTOF	splash10-0w29-0290000000-5a0f7e35be657f7d73ac	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 10V, Positive-QTOF	splash10-001i-0000029000-f403a64c2dd61775e2ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 20V, Positive-QTOF	splash10-0f80-0010094000-d74c843a21a0d2d56086	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 40V, Positive-QTOF	splash10-0ugr-1141090000-81dc48dfbf4f4f904bea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 10V, Negative-QTOF	splash10-017i-5900007000-d7e9b371994fd7924309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 20V, Negative-QTOF	splash10-004i-9201024000-cc18ec8c27c4c9b79595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 40V, Negative-QTOF	splash10-0fb9-9312010000-03399af497926165561c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 10V, Positive-QTOF	splash10-001i-0000049000-c87cbb489305dca1166a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 20V, Positive-QTOF	splash10-0kcs-1152295000-e6da60f443defb9b00e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 40V, Positive-QTOF	splash10-00ai-1091030000-aa9ea3d9e1fedc93df8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 10V, Negative-QTOF	splash10-001i-0000009000-570a932a4b26b3a3fa8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 20V, Negative-QTOF	splash10-004i-7421094000-208ba4610bb98aba9cc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flubendiamide 40V, Negative-QTOF	splash10-004i-4982110000-c8cdf55036fa245e1cc3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flubendiamide

METLIN ID

Not Available

PubChem Compound

11193251

PDB ID

Not Available

ChEBI ID

38798

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Flubendiamide (HMDB0252325)

MOL for HMDB0252325 (Flubendiamide)

3D MOL for HMDB0252325 (Flubendiamide)

3D SDF for HMDB0252325 (Flubendiamide)

3D-SDF for HMDB0252325 (Flubendiamide)

PDB for HMDB0252325 (Flubendiamide)

3D PDB for HMDB0252325 (Flubendiamide)

SMILES for HMDB0252325 (Flubendiamide)

INCHI for HMDB0252325 (Flubendiamide)

Structure for HMDB0252325 (Flubendiamide)

3D Structure for HMDB0252325 (Flubendiamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra